The goal of this application is to enhance the computational capabilities at Virginia Commonwealth University (VCU), and benefit the researchers and students on the MCV Campus of VCU, who are interested in using advanced computational methods to investigate the relationship between structure and function of macromolecules at the atomic level. We wish to acquire a new High Performance Computing Cluster (HPCC) to meet a rapidly growing demand for tasks such as molecular modeling and simulation, computational structural biology, bioinformatics, NMR, and X-ray crystallography. By using this state-of-the-art computational facility, scientists can dramatically accelerate their research, reduce the costs for wet-lab experiments, and shorten the period of drug discovery for diseases. By developing and sharing this computational facility a team of investigators will build an environment to nurture collaborations between members and enhance an interdisciplinary research effort at VCU. This facility could also become a resource to attract new investigators to enrich biomedical research at VCU. PUBLIC HEALTH RELEVANCE: Modern biomedical research strongly depends on high-performance computing and powerful computational resources. Advanced computational simulations will help scientists explore the relationship between structure and function of macromolecules at the atomic level, and accelerate the process of structure-based drug discovery for prevention or cure of human diseases.